{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.114492 0.353256 0.389047 ] [ 0.885508 0.853256 0.110953 ] [ 0.885508 0.646744 0.610953 ] [ 0.114492 0.146744 0.889047 ] [ 0.390411 0.134715 0.612388 ] [ 0.609589 0.634715 0.887612 ] [ 0.609589 0.865285 0.387612 ] [ 0.390411 0.365285 0.112388 ] [ 0.73515 0.105661 0.454488 ] [ 0.26485 0.605661 0.045512 ] [ 0.26485 0.894339 0.545512 ] [ 0.73515 0.394339 0.954488 ] [ 0.300637 0.053008 0.29449 ] [ 0.699363 0.553008 0.20551 ] [ 0.699363 0.946992 0.70551 ] [ 0.300637 0.446992 0.79449 ] [ 0.224955 0.88673 0.92574 ] [ 0.775045 0.38673 0.57426 ] [ 0.775045 0.11327 0.07426 ] [ 0.224955 0.61327 0.42574 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.28440663457 "source-unit" "angstrom" } "b" { "source-value" 9.34267163 "source-unit" "angstrom" } "c" { "source-value" 7.32781997078 "source-unit" "angstrom" } "beta" { "source-value" 102.005899723 "source-unit" "degree" } }